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Results: 522

Anna Company, Mireia Güell, Dana Popa, Jordi Benet-Buchholz, Teodor Parella, Xavier Fontrodona, Antoni Llobet, Miquel Solà, Xavi Ribas, Josep M. Luis, Miquel Costas
Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex
Inorg. Chem., 2006, 45, 9643-9645
DOI: 10.1021/ic0618549

Alexander A. Voityuk
Estimation of electronic coupling in π-stacked donor-bridge-acceptor systems: Correction of the two-state model
J. Chem. Phys., 2006, 124, 064505
DOI: 10.1063/1.2166232

Alexander A. Voityuk
Accurate Treatment of Energetics and Geometry of Carbon and Hydrocarbon Compounds within Tight-Binding Model
J. Chem. Theory Comput., 2006, 2, 1038-1044
DOI: 10.1021/ct600064m

Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, Miquel Solà
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
J. Phys. Chem. A, 2006, 110, 11569-11574
DOI: 10.1021/jp0631329

Lluís Blancafort, Alexander A. Voityuk
CASSCF/CAS-PT2 Study of Hole Transfer in Stacked DNA Nucleobases
J. Phys. Chem. A, 2006, 110, 6426-6432
DOI: 10.1021/jp061184s

Alexander A. Voityuk
Electronic Coupling Mediated by Stacked [Thymine-Hg-Thymine] Base Pairs
J. Phys. Chem. B, 2006, 110, 21010-21013
DOI: 10.1021/jp062776d

Albert Poater, Miquel Duran, Pablo Jaque, Alejandro Toro-Labbé, Miquel Solà
Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)
J. Phys. Chem. B, 2006, 110, 6526-6536
DOI: 10.1021/jp054690a

Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez, Josep M. Luis
Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan
The Journal of Chemical Physics, 2006, 125, 014311-
DOI: 10.1063/1.2210479
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Josep M. Luis, Bernard Kirtman, Ove Christiansen
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
The Journal of Chemical Physics, 2006, 125, 154114-
DOI: 10.1063/1.2360944
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis
Linear response functions for a vibrational configuration interaction state
The Journal of Chemical Physics, 2006, 125, 214309-
DOI: 10.1063/1.2400226
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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